2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]acetamide

C26H22N6OS — CID 55812392

IUPAC2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C26H22N6OS/c33-24(28-22-14-12-20(13-15-22)18-31-17-7-16-27-31)19-34-26-30-29-25(21-8-3-1-4-9-21)32(26)23-10-5-2-6-11-23/h1-17H,18-19H2,(H,28,33)
InChIKeySSTPKPYCKUDFSU-UHFFFAOYSA-N
MW466.57 g/mol
LogP4.91
Rot. Bonds8

About 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]acetamide

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]acetamide (PubChem CID 55812392) has the molecular formula C26H22N6OS and a molecular weight of 466.57 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]acetamide
PubChem CID55812392
Molecular FormulaC26H22N6OS
Molecular Weight466.57 g/mol
Exact Mass466.16
IUPAC Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C26H22N6OS/c33-24(28-22-14-12-20(13-15-22)18-31-17-7-16-27-31)19-34-26-30-29-25(21-8-3-1-4-9-21)32(26)23-10-5-2-6-11-23/h1-17H,18-19H2,(H,28,33)
InChIKeySSTPKPYCKUDFSU-UHFFFAOYSA-N
XLogP4.91
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(4-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 126110598
N-[4-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]-2-methylpropanamide
CID 26907108
N-(4-butylphenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2047105
N-(4-iodophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 39918760
2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 46269968
N-(3-chloro-4-methylphenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2192779
2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1260065
N-(4-bromophenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040936
N-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1023251
N-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042103
N-(4-chlorophenyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4803428
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1156974

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]acetamide?
The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]acetamide (CID 55812392) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]acetamide?
The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]acetamide is O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccc(Cn2cccn2)cc1.
What is the InChIKey of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]acetamide?
The InChIKey is SSTPKPYCKUDFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6OS/c33-24(28-22-14-12-20(13-15-22)18-31-17-7-16-27-31)19-34-26-30-29-25(21-8-3-1-4-9-21)32(26)23-10-5-2-6-11-23/h1-17H,18-19H2,(H,28,33).
What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]acetamide?
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]acetamide has a molecular weight of 466.57 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 55812392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).